4-[[3-(Hydroxymethyl)-6-(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethynyl]phenyl]-(4-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-one
PubChem CID: 71575995
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| Compound Synonyms | CHEMBL3394770, BDBM50060921 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P18031 |
| Iupac Name | 4-[[3-(hydroxymethyl)-6-(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethynyl]phenyl]-(4-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-one |
| Prediction Hob | 0.0 |
| Target Id | NPT178 |
| Xlogp | 6.6 |
| Molecular Formula | C35H26O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LPEPBNUNFHGLSZ-UHFFFAOYSA-N |
| Fcsp3 | 0.0571428571428571 |
| Logs | -4.285 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.104 |
| Compound Name | 4-[[3-(Hydroxymethyl)-6-(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethynyl]phenyl]-(4-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 526.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 526.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 526.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.3831456000000015 |
| Inchi | InChI=1S/C35H26O5/c1-40-31-18-9-26(10-19-31)34(25-7-16-30(39)17-8-25)35-32(24-5-14-29(38)15-6-24)21-11-27(22-36)33(35)20-4-23-2-12-28(37)13-3-23/h2-3,5-19,21,36-38H,22H2,1H3 |
| Smiles | COC1=CC=C(C=C1)C(=C2C=CC(=O)C=C2)C3=C(C=CC(=C3C#CC4=CC=C(C=C4)O)CO)C5=CC=C(C=C5)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Selaginella Tamariscina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all